[(6R,7R,12R,14R,15S,16S,17R,18S,19R,20S)-19-acetyloxy-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-20-propanoyloxy-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docos-2-en-18-yl] (E)-2-methylbut-2-enoate
PubChem CID: 101593066
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCC2)C2CCC34CC5CC67CC(CC6CC3(C5)C2C1)CC74 |
| Np Classifier Class | Limonoids |
| Deep Smiles | CCC=O)O[C@@H][C@]OC=O)C)))[C@@H]OC=O)/C=C/C))/C))))[C@@]C[C@]5O[C@@]OC%10C=CC=O)O[C@H][C@]6C)CCC%10[C@@]%15[C@H]%18CC=O)OC)))))C))O%13)))))cccoc5))))))))))))C)))))C |
| Heavy Atom Count | 53.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C(CCC34OC5OC67CC(CC6CC23O5)CC74)C(C2CCOC2)O1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1770.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(6R,7R,12R,14R,15S,16S,17R,18S,19R,20S)-19-acetyloxy-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-20-propanoyloxy-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docos-2-en-18-yl] (E)-2-methylbut-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H46O14 |
| Scaffold Graph Node Bond Level | O=C1C=C2C(CCC34OC5OC67CC(CC6CC23O5)CC74)C(c2ccoc2)O1 |
| Inchi Key | XGGXPKMYUCVCAY-UJAOCKIBSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | febrinin a |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CC(=O)OC, CC1=CC(=O)OCC1, COC(C)=O, C[C@@]1(OC)OCCO1, coc |
| Compound Name | [(6R,7R,12R,14R,15S,16S,17R,18S,19R,20S)-19-acetyloxy-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-20-propanoyloxy-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docos-2-en-18-yl] (E)-2-methylbut-2-enoate |
| Exact Mass | 738.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 738.289 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 738.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C39H46O14/c1-10-20(3)29(44)49-30-33(6)19-37-34(7,23(33)16-26(42)45-9)36-14-13-32(5)24(17-27(43)47-28(32)22-12-15-46-18-22)38(36,53-35(8,51-36)52-37)31(48-25(41)11-2)39(30,37)50-21(4)40/h10,12,15,17-18,23,28,30-31H,11,13-14,16,19H2,1-9H3/b20-10+/t23-,28-,30-,31-,32+,33+,34-,35+,36?,37+,38?,39+/m0/s1 |
| Smiles | CCC(=O)O[C@@H]1[C@@]2([C@H]([C@@]3(C[C@@]24[C@@]([C@H]3CC(=O)OC)(C56C1(C7=CC(=O)O[C@H]([C@@]7(CC5)C)C8=COC=C8)O[C@@](O4)(O6)C)C)C)OC(=O)/C(=C/C)/C)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Soymida Febrifuga (Plant) Rel Props:Reference:ISBN:9788185042114